1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 395198
• 分子式: C22H22F3N3O3
• 平均质量: 433.4235896
• 单一同位素质量: 433.16132624
• SMILES: n1c(noc1CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O3/c1-30-18-7-5-15(6-8-18)20-26-19(31-27-20)14-28-11-9-21(29,10-12-28)16-3-2-4-17(13-16)22(23,24)25/h2-8,13,29H,9-12,14H2,1H3
• InChIKey: LXLFZEPBCFNXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2023935
• LogD (pH = 7.4): 3.6280544
• Log P: 3.8019307
• 摩尔折射率: 120.6183 cm^3
• 极化性: 41.328663 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.23
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4